H-Pyr-Ala-Asp-D-Pro-Lys-Thr-Phe-Tyr-Gly-Leu-Met-NH2
| Internal ID | 0ffe91b7-b01d-4f3c-996e-1468ee3b8830 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3S)-4-[(2R)-2-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid |
| SMILES (Canonical) | CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4 |
| SMILES (Isomeric) | C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]4CCC(=O)N4)O |
| InChI | InChI=1S/C58H85N13O16S/c1-31(2)26-40(54(83)65-37(49(60)78)22-25-88-5)64-46(75)30-61-51(80)41(28-35-16-18-36(73)19-17-35)67-55(84)42(27-34-12-7-6-8-13-34)68-57(86)48(33(4)72)70-53(82)38(14-9-10-23-59)66-56(85)44-15-11-24-71(44)58(87)43(29-47(76)77)69-50(79)32(3)62-52(81)39-20-21-45(74)63-39/h6-8,12-13,16-19,31-33,37-44,48,72-73H,9-11,14-15,20-30,59H2,1-5H3,(H2,60,78)(H,61,80)(H,62,81)(H,63,74)(H,64,75)(H,65,83)(H,66,85)(H,67,84)(H,68,86)(H,69,79)(H,70,82)(H,76,77)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44+,48-/m0/s1 |
| InChI Key | JDWGXVXQFARQIG-HEHXZWNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C58H85N13O16S |
| Molecular Weight | 1252.40 g/mol |
| Exact Mass | 1251.59579485 g/mol |
| Topological Polar Surface Area (TPSA) | 484.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -3.27 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6220 | 62.20% |
| Caco-2 | - | 0.8722 | 87.22% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4710 | 47.10% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8280 | 82.80% |
| OATP1B3 inhibitior | + | 0.9208 | 92.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9270 | 92.70% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8871 | 88.71% |
| CYP3A4 substrate | + | 0.7509 | 75.09% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8078 | 80.78% |
| CYP3A4 inhibition | - | 0.8858 | 88.58% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.8707 | 87.07% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.9513 | 95.13% |
| CYP2C8 inhibition | + | 0.7679 | 76.79% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6250 | 62.50% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7103 | 71.03% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7013 | 70.13% |
| Acute Oral Toxicity (c) | III | 0.5699 | 56.99% |
| Estrogen receptor binding | + | 0.6661 | 66.61% |
| Androgen receptor binding | + | 0.6335 | 63.35% |
| Thyroid receptor binding | + | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | + | 0.7346 | 73.46% |
| Aromatase binding | + | 0.7145 | 71.45% |
| PPAR gamma | + | 0.6802 | 68.02% |
| Honey bee toxicity | - | 0.6915 | 69.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8747 | 87.47% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 100.00% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.77% | 89.63% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.28% | 96.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.99% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.95% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.86% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.85% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.71% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.46% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.97% | 99.35% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.89% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.55% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.76% | 100.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 96.03% | 95.52% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.98% | 95.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.81% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.75% | 93.00% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 95.74% | 98.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.54% | 99.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.54% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.34% | 93.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.24% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.87% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.44% | 90.17% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 94.43% | 98.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.40% | 90.71% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.63% | 98.24% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.74% | 95.38% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.58% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 92.57% | 85.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.46% | 82.38% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 91.03% | 96.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.02% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.72% | 94.66% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.21% | 91.81% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.04% | 93.10% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 89.63% | 99.77% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.58% | 88.56% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 89.43% | 88.42% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.42% | 96.47% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 89.08% | 96.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.00% | 98.75% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 88.50% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.40% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.33% | 82.69% |
| CHEMBL4801 | P29466 | Caspase-1 | 88.04% | 96.85% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.85% | 91.71% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.24% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.21% | 91.19% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 87.15% | 83.14% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.08% | 92.80% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.48% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.27% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.29% | 93.18% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 84.20% | 82.50% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 83.60% | 88.10% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 83.59% | 92.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.11% | 82.86% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.36% | 97.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.07% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.91% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163008909 |
| LOTUS | LTS0178061 |
| wikiData | Q105125813 |